benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C35H32N2O5S2 — CID 174366087

About benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 174366087) has the molecular formula C35H32N2O5S2 and a molecular weight of 624.78 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 174366087
• Molecular Formula: C35H32N2O5S2
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.18
• IUPAC Name: benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccccc3CO)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C35H32N2O5S2/c38-21-27-18-10-11-19-28(27)44-35(34(41)42-31(25-14-6-2-7-15-25)26-16-8-3-9-17-26)22-37-32(40)30(33(37)43-23-35)36-29(39)20-24-12-4-1-5-13-24/h1-19,30-31,33,38H,20-23H2,(H,36,39)/t30-,33-,35?/m1/s1
• InChIKey: OAGNONAAJHAUQI-HLYMGKKGSA-N
• XLogP: 4.99
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 174366087) is benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccccc3CO)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is OAGNONAAJHAUQI-HLYMGKKGSA-N. The full InChI is InChI=1S/C35H32N2O5S2/c38-21-27-18-10-11-19-28(27)44-35(34(41)42-31(25-14-6-2-7-15-25)26-16-8-3-9-17-26)22-37-32(40)30(33(37)43-23-35)36-29(39)20-24-12-4-1-5-13-24/h1-19,30-31,33,38H,20-23H2,(H,36,39)/t30-,33-,35?/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 624.78 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 174366087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).